Gaussian 09 GINC-KIMIK2101 CBGUSER 000138412 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18601.inp" -scrdir="/scratch/" chk=000138412.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 8 3 4 5 10 6 11 12 13 14 15 7 16 17 18 19 8 20 9 21 22 23 1.2287 1.5399 1.5309 1.5106 1.0981 1.5237 1.0974 1.0972 1.0954 1.0959 1.096 1.3399 1.0876 1.0941 1.0947 1.0948 1.4886 1.0843 1.5058 1.0929 1.0934 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 13 13 14 2 2 7 3 3 3 17 17 18 5 5 8 1 1 7 8 8 8 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 5 10 5 10 10 6 11 12 11 12 12 13 14 15 14 15 15 7 16 16 17 18 19 18 19 19 8 20 20 7 9 9 21 22 23 22 23 23 110.0853 111.7468 108.1909 109.3488 107.5877 109.7854 113.2571 110.3373 109.1379 108.9435 108.2794 106.6537 110.689 111.0145 111.5783 107.6354 107.8536 107.9104 123.2455 116.4364 120.318 111.6509 110.9841 109.9973 108.4856 107.6174 107.9715 120.6794 121.3834 117.9371 122.2068 121.1334 116.6466 109.315 111.2794 109.1383 109.3548 109.9333 107.8008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 4 4 10 10 2 2 2 11 11 11 12 12 12 2 2 16 16 5 5 20 20 1 1 1 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 7 16 7 16 7 16 17 18 19 17 18 19 17 18 19 8 20 8 20 1 9 1 9 21 22 23 21 22 23 -175.7418 61.8371 -55.0442 62.5454 -59.8757 -176.757 -58.4311 179.1478 62.2665 59.1833 178.6548 -60.9343 -177.6885 -58.217 62.194 -58.5015 60.97 -178.619 -120.111 59.7576 117.7525 -62.3789 -0.0655 179.803 -65.0977 56.0748 175.497 58.0952 179.2676 -61.3102 173.7198 -65.1078 54.3145 179.8966 -0.1037 0.0329 -179.9674 1.4354 -179.8742 -178.5643 0.1261 78.2608 -160.8498 -42.0058 -100.4447 20.4447 139.2887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3260 LenP2D= 11449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.31D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00138 0.00290 0.00351 0.00420 0.00903 0.01537 0.01937 0.02797 0.03432 0.03778 0.04169 0.04806 0.04832 0.05467 0.05504 0.05577 0.05590 0.05630 0.06626 0.07245 0.08476 0.12359 0.15098 0.15673 0.15989 0.15999 0.16000 0.16001 0.16016 0.16045 0.16355 0.16402 0.16469 0.16865 0.17981 0.21100 0.21878 0.22239 0.25138 0.26217 0.27996 0.29441 0.30489 0.31360 0.31918 0.33907 0.33997 0.34023 0.34110 0.34158 0.34210 0.34231 0.34262 0.34335 0.34403 0.34525 0.34948 0.35024 0.35454 0.39266 0.58086 0.79167 RFO step: Lambda=-1.27759068D-08. 1 2 3 0.00251858 0.00000360 0.00000000 0.00000272 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.39586 2.94870 2.93761 2.85370 2.09656 2.91603 2.09607 2.09467 2.08971 2.08702 2.09072 2.57790 2.08491 2.08819 2.09119 2.08862 2.82342 2.07692 2.88303 2.09203 2.09189 2.07981 1.92592 1.93466 1.88657 1.91545 1.89633 1.90416 1.98718 1.89855 1.88410 1.91730 1.91402 1.85801 1.92587 1.94412 1.93416 1.89078 1.88327 1.88375 2.20514 2.03689 2.04114 1.94309 1.93751 1.93740 1.87907 1.88350 1.88066 2.13034 2.10455 2.04829 2.13531 2.11872 2.02916 1.92712 1.92717 1.92309 1.86628 1.90934 1.90992 -3.02046 1.11841 -0.89099 1.13706 -1.00725 -3.01665 -0.94901 -3.09333 1.18046 1.01676 3.11755 -1.06814 -3.12944 -1.02865 1.06884 -1.04872 1.05207 -3.13362 -2.08775 1.06186 2.06365 -1.06992 -0.01226 3.13735 -1.05841 1.03474 3.12611 1.07561 -3.11443 -1.02306 3.11191 -1.07813 1.01324 -3.13309 0.00808 0.00047 -3.14155 0.00143 -3.13938 -3.13975 0.00263 2.10891 -2.11406 -0.00219 -1.03346 1.02676 3.13863 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00007 -0.00002 -0.00003 0.00005 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 0.00002 -0.00005 -0.00008 0.00006 -0.00008 -0.00005 0.00002 0.00010 -0.00002 -0.00002 -0.00015 0.00007 -0.00002 0.00004 0.00002 0.00002 -0.00006 0.00000 -0.00002 -0.00005 0.00009 -0.00003 0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00005 0.00004 0.00006 -0.00002 -0.00008 -0.00005 0.00005 -0.00004 -0.00001 -0.00001 -0.00007 0.00008 -0.00026 0.00038 -0.00007 -0.00024 0.00001 0.00018 -0.00062 -0.00066 -0.00069 -0.00067 -0.00071 -0.00074 -0.00080 -0.00084 -0.00087 -0.00043 -0.00051 -0.00049 -0.00030 -0.00038 -0.00036 -0.00033 -0.00041 -0.00039 -0.00165 -0.00156 -0.00173 -0.00164 -0.00157 -0.00149 -0.00058 -0.00054 -0.00054 -0.00053 -0.00050 -0.00049 -0.00055 -0.00052 -0.00052 0.00008 0.00018 0.00000 0.00010 -0.00013 -0.00023 -0.00023 -0.00032 -0.00194 -0.00216 -0.00174 -0.00185 -0.00207 -0.00164 -0.00001 -0.00008 0.00008 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00007 -0.00001 0.00002 0.00000 0.00007 -0.00004 0.00000 -0.00006 -0.00007 -0.00003 0.00006 -0.00005 0.00006 0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00001 0.00010 -0.00014 0.00011 0.00002 0.00003 -0.00012 -0.00064 -0.00051 -0.00057 -0.00061 -0.00048 -0.00054 -0.00058 -0.00045 -0.00051 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00020 -0.00021 -0.00020 -0.00153 -0.00123 -0.00154 -0.00124 -0.00149 -0.00118 0.00058 0.00056 0.00057 0.00045 0.00044 0.00045 0.00050 0.00049 0.00050 0.00037 0.00027 0.00006 -0.00003 -0.00023 -0.00013 -0.00014 -0.00004 0.00052 0.00051 0.00034 0.00042 0.00042 0.00025 0.00001 -0.00013 0.00015 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00008 0.00005 -0.00001 -0.00006 0.00005 0.00010 0.00005 -0.00006 -0.00015 0.00001 -0.00009 0.00000 0.00009 -0.00003 0.00000 0.00003 -0.00005 -0.00007 0.00012 0.00000 0.00001 -0.00001 -0.00011 0.00003 0.00007 0.00005 0.00001 0.00005 -0.00001 -0.00008 -0.00002 0.00003 -0.00004 0.00001 -0.00007 0.00000 0.00007 -0.00015 0.00024 0.00004 -0.00022 0.00004 0.00006 -0.00126 -0.00117 -0.00126 -0.00129 -0.00119 -0.00128 -0.00138 -0.00129 -0.00137 -0.00053 -0.00061 -0.00059 -0.00042 -0.00050 -0.00048 -0.00053 -0.00061 -0.00059 -0.00318 -0.00280 -0.00326 -0.00288 -0.00305 -0.00267 0.00000 0.00002 0.00003 -0.00008 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 0.00045 0.00045 0.00006 0.00007 -0.00036 -0.00036 -0.00037 -0.00037 -0.00143 -0.00165 -0.00140 -0.00142 -0.00165 -0.00139 2.39586 2.94857 2.93776 2.85368 2.09654 2.91606 2.09605 2.09465 2.08971 2.08702 2.09069 2.57791 2.08487 2.08820 2.09117 2.08863 2.82342 2.07691 2.88295 2.09208 2.09188 2.07975 1.92597 1.93476 1.88662 1.91539 1.89619 1.90417 1.98709 1.89855 1.88419 1.91728 1.91402 1.85804 1.92582 1.94405 1.93427 1.89078 1.88328 1.88374 2.20503 2.03692 2.04121 1.94314 1.93752 1.93745 1.87906 1.88342 1.88064 2.13037 2.10451 2.04830 2.13524 2.11871 2.02923 1.92697 1.92741 1.92313 1.86606 1.90938 1.90998 -3.02172 1.11725 -0.89224 1.13578 -1.00844 -3.01793 -0.95039 -3.09461 1.17909 1.01623 3.11694 -1.06873 -3.12986 -1.02915 1.06837 -1.04925 1.05146 -3.13421 -2.09093 1.05906 2.06039 -1.07280 -0.01531 3.13468 -1.05841 1.03476 3.12614 1.07553 -3.11449 -1.02310 3.11185 -1.07817 1.01322 -3.13264 0.00853 0.00054 -3.14148 0.00107 -3.13974 -3.14011 0.00226 2.10748 -2.11571 -0.00359 -1.03488 1.02512 3.13723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.009442 0.002519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.416889e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 8 3 4 5 10 6 11 12 13 14 15 7 16 17 18 19 8 20 9 21 22 23 1.2678 1.5604 1.5545 1.5101 1.1095 1.5431 1.1092 1.1085 1.1058 1.1044 1.1064 1.3642 1.1033 1.105 1.1066 1.1053 1.4941 1.0991 1.5256 1.1071 1.107 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 13 13 14 2 2 7 3 3 3 17 17 18 5 5 8 1 1 7 8 8 8 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 4 5 10 5 10 10 6 11 12 11 12 12 13 14 15 14 15 15 7 16 16 17 18 19 18 19 19 8 20 20 7 9 9 21 22 23 22 23 23 110.347 110.8481 108.0922 109.7472 108.6519 109.1004 113.8568 108.7789 107.9513 109.8535 109.6651 106.4559 110.3441 111.3899 110.819 108.3337 107.9032 107.9311 126.345 116.705 116.9485 111.3308 111.0112 111.0049 107.6629 107.9163 107.7541 122.0595 120.582 117.3585 122.344 121.3935 116.2625 110.4158 110.4185 110.185 106.9303 109.3971 109.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 4 4 10 10 2 2 2 11 11 11 12 12 12 2 2 16 16 5 5 20 20 1 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 7 16 7 16 7 16 17 18 19 17 18 19 17 18 19 8 20 8 20 1 9 1 9 21 22 23 21 22 -173.0596 64.0803 -51.0498 65.149 -57.7111 -172.8412 -54.3744 -177.2345 67.6355 58.2559 178.6224 -61.1999 -179.3039 -58.9374 61.2402 -60.0872 60.2793 -179.543 -119.6193 60.84 118.2385 -61.3022 -0.7024 179.7569 -60.6424 59.286 179.1126 61.6279 -178.4437 -58.617 178.299 -61.7726 58.0541 -179.5126 0.4628 0.0271 -179.9975 0.082 -179.8733 -179.8942 0.1505 120.8315 -121.1265 -0.1256 -59.2127 58.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.340114 0.000000 5.118035 1.539874 0.000000 5.050610 1.530864 2.516716 0.000000 2.829540 1.510615 2.525248 2.481507 0.000000 5.213045 2.558471 1.523698 3.892983 3.068184 0.000000 2.382322 2.509324 3.583016 3.524943 1.339925 3.716237 0.000000 1.228746 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13247 0.85923 0.97408 0.84449 1.33119 0.98122 1.08380 0.44465 0.34815 0.20672 1.17429 0.81409 0.72850 0.56103 0.86332 0.86761 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0.5659 -3.2874 1.1547 -1698.4427 -482.3802 -215.9768 -0.2240 17.4349 6.8361 6.2732 -7.2965 -2.4365 -357.3031 -350.3783 -113.8494 11.4011 -6.0328 -0.6598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.406789 0.000000 5.158768 1.560382 0.000000 5.120963 1.554516 2.556976 0.000000 2.897728 1.510115 2.528331 2.506644 0.000000 5.316360 2.600697 1.543095 3.952891 3.117391 0.000000 2.422097 2.565767 3.630000 3.599516 1.364168 3.792336 0.000000 1.267832 3.934332 4.857351 4.820274 2.501399 4.898821 1.494089 0.000000 2.439282 5.129025 6.096380 6.058693 3.839650 5.928756 2.564581 1.525632 0.000000 4.911762 1.109451 2.177360 2.179576 2.146577 2.786745 2.682129 4.172012 5.103128 0.000000 5.018684 2.186191 1.109194 2.816145 2.745459 2.184953 3.994377 4.995792 6.374507 3.089331 0.000000 6.210028 2.174768 1.108452 2.696273 3.465195 2.181974 4.556643 5.868024 7.067027 2.534729 1.776387 0.000000 6.195468 2.198782 2.788768 1.105828 3.469991 4.199231 4.526539 5.836411 7.016876 2.520804 3.171835 2.464811 0.000000 5.058702 2.210999 3.529203 1.104405 2.767311 4.792559 3.552325 4.680779 5.786351 2.537037 3.829404 3.724780 1.791892 0.000000 5.043461 2.205242 2.820222 1.106362 2.777901 4.296032 4.020241 5.020480 6.397337 3.106478 2.626955 3.037682 1.788600 1.787767 0.000000 2.546342 2.234985 2.873547 2.852000 1.103286 3.563006 2.107690 2.672228 4.177037 3.122345 2.639715 3.845430 3.872825 3.184801 2.675406 0.000000 4.494631 2.879630 2.200621 4.336033 2.819503 1.105025 3.268240 4.131015 5.130620 3.150284 2.553008 3.109719 4.819506 5.054933 4.590532 3.161622 0.000000 5.797362 2.864898 2.197783 4.251578 3.522358 1.106610 3.934504 5.153110 5.970499 2.599500 3.110743 2.546789 4.377359 4.967881 4.831876 4.221019 1.785418 0.000000 6.149660 3.557034 2.196679 4.747927 4.110900 1.105252 4.841835 5.850905 6.889252 3.802038 2.528955 2.522123 4.861954 5.685099 4.959792 4.387325 1.787203 1.786640 0.000000 3.370469 2.831233 3.945798 3.918727 2.143476 3.947501 1.099061 2.224749 2.702820 2.488716 4.558831 4.731604 4.682506 3.782945 4.580606 3.097769 3.559074 3.774831 5.035464 0.000000 3.164651 5.281887 6.448457 6.048135 4.140140 6.419461 2.840509 2.175188 1.107056 5.117184 6.824086 7.326871 6.962963 5.596071 6.494609 4.614818 5.757146 6.344095 7.448504 2.710864 0.000000 3.166192 5.281323 6.087676 6.415095 4.136932 5.655775 2.837710 2.175168 1.106983 5.114638 6.475412 7.040510 7.288960 6.255213 6.847553 4.612147 4.833626 5.570219 6.571189 2.707679 1.778968 0.000000 2.566295 6.044204 6.951448 6.912448 4.658182 6.774064 3.495334 2.167392 1.100586 6.121169 7.107847 7.965169 7.918767 6.630375 7.131355 4.789520 5.893134 6.905347 7.676054 3.778694 1.801711 1.802024 0.000000 2.5247160 0.7341301 0.6571481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3251 LenP2D= 11389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.36D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.648754662733 -387.746401309273 -0.097646646540 -387.843034382783 -0.096633073510 -387.232429367085 0.610605015699 -387.859025648430 -0.626596281346 -387.923642276651 -0.064616628220 -387.924011606932 -0.000369330281 -387.924067630589 -0.000056023656 -387.924072043526 -0.000004412937 -387.924117666517 -0.000045622991 -387.924117598943 0.000000067575 -387.924117786566 -0.000000187623 -387.924117812300 -0.000000025734 -387.924117819678 -0.000000007378 -387.924117820821 -0.000000001143 -387.924117820841 -0.000000000021 -387.924117820841 0.000000000000 -387.924117821 17 3.864075643390e+02 -1.776365719622e+03 5.651691897772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25700251. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.41364195e-01 -6.63422647e-02 1.03187560e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008537002 0.007142068 -0.054660467 0.001053349 0.001967988 -0.005764935 0.000403322 -0.003412772 0.000520094 -0.000568581 0.007413943 0.000934926 -0.027731495 0.001028553 0.004332867 -0.001203284 -0.004273966 -0.001955088 0.019331175 -0.002450213 0.000574525 -0.010333470 -0.003332396 0.042766152 -0.000576960 -0.009344907 0.004146001 0.002224031 -0.003069763 0.006439488 -0.000020598 0.003551566 -0.006986424 -0.006262108 0.004226934 0.002384269 -0.006710962 0.000552021 0.002200325 0.003422429 0.004750540 0.001787526 -0.000287341 0.001213527 -0.006469059 0.003629208 0.000826773 -0.008648099 0.006513773 -0.001763910 -0.001483791 0.001354747 -0.002150729 0.007034896 -0.004230689 -0.005923163 -0.001764660 -0.001367863 -0.001381660 0.008397447 0.006092393 0.005266048 0.001973675 -0.000628668 -0.000369339 0.007482114 0.007360589 -0.000467143 -0.003241783 0.054660467 0.010276054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.931041911137 -387.931063365514 -0.000021454377 -387.931063321432 0.000000044082 -387.931063422792 -0.000000101360 -387.931063467022 -0.000000044230 -387.931063469460 -0.000000002438 -387.931063469522 -0.000000000062 -387.931063469547 -0.000000000025 -387.931063470 8 3.858538176151e+02 -1.763957066046e+03 5.593074268146e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25698878. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743235 -9.982824 -9.919913 -9.915682 -9.907271 -9.900013 -9.894843 -9.891860 -9.883964 -0.936417 -0.752435 -0.701592 -0.668972 -0.653414 -0.581354 -0.553309 -0.506630 -0.471803 -0.426405 -0.410669 -0.392553 -0.386315 -0.380317 -0.374647 -0.360521 -0.344451 -0.331006 -0.327823 -0.312796 -0.308991 -0.298288 -0.289769 -0.287921 -0.233408 -0.193617 -0.088767 0.017234 0.079567 0.092528 0.098992 0.110549 0.120746 0.123044 0.132891 0.142212 0.152444 0.160383 0.164500 0.174467 0.178672 0.181769 0.188398 0.190618 0.194533 0.207873 0.223944 0.242121 0.249268 0.252317 0.256550 0.268635 0.277085 0.285465 0.309148 0.324990 0.335169 0.341543 0.351714 0.371034 0.377940 0.407288 0.419125 0.425434 0.441738 0.444913 0.458153 0.486130 0.515521 0.532317 0.545495 0.559172 0.618142 0.668165 0.673153 0.758104 0.774098 0.818278 0.832853 0.872827 0.887787 0.929948 0.946101 0.989358 1.013754 1.046100 1.049870 1.057020 1.091739 1.095879 1.111163 1.120304 1.146392 1.198887 1.216298 1.271876 1.318245 1.367758 1.395751 1.642978 22.369047 22.486262 22.543287 22.604446 22.617732 22.644796 22.669733 22.727114 41.539907 29.117535 15.957863 15.955245 15.958576 15.954457 15.958743 15.954847 15.957092 15.957540 2.624585 1.412645 1.560672 1.428660 1.395510 1.443596 1.404945 1.231596 1.456258 1.032842 1.425718 1.012574 1.025436 1.066319 1.147335 1.302916 1.190682 1.497406 1.296384 1.452110 1.226152 1.336106 1.269578 1.135671 1.456089 2.323226 1.741730 1.695328 0.968208 1.001731 1.126078 1.095627 1.052829 1.039375 1.202129 1.161691 1.090406 1.183643 1.014004 1.020311 1.158795 1.207577 1.155549 1.281671 1.158742 1.062970 1.320966 1.295774 1.472708 1.105550 1.311862 1.237487 1.597111 1.369564 1.489728 1.356343 1.578973 1.934482 1.715445 1.555076 1.781018 1.607947 2.385029 1.795364 1.979373 2.292770 2.547967 2.123579 1.946867 2.513825 1.730532 2.285647 2.417085 2.039778 2.446650 2.682252 2.454922 2.723300 2.881677 2.898859 3.018814 3.013947 3.146870 3.062789 2.791307 2.569732 2.570931 2.777433 2.579716 2.651060 2.584147 2.624308 2.655020 2.640218 2.539968 2.617084 2.693072 2.843415 2.838962 5.122480 57.409890 57.412178 57.401981 57.403829 57.385910 57.385851 57.376712 57.397761 105.845972 3.858538176151D+02 PT902.800S 2017-07-12T15:19:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.205984 -0.136489 -0.375191 -0.719236 -0.095927 -0.694055 -0.367682 0.179476 -0.775569 0.208775 0.203228 0.206145 0.220119 0.229041 0.215379 0.285339 0.231797 0.206977 0.217598 0.242494 0.249445 0.223542 0.250775 0.00000 -9.90001 -9.89484 -9.89186 -9.88396 -0.93642 -0.75243 -0.70159 -0.66897 -0.65341 -0.58135 -0.55331 -0.50663 -0.47180 -0.42640 -0.41067 -0.39255 -0.38632 -0.38032 -0.37465 -0.36052 -0.34445 -0.33101 -0.32782 -0.31280 -0.30899 -0.29829 -0.28977 -0.28792 -0.23341 -0.19362 -0.08877 0.01723 0.07957 0.09253 0.09899 0.11055 0.12075 0.12304 0.13289 0.14221 0.15244 0.16038 0.16450 0.17447 0.17867 0.18177 0.18840 0.19062 0.19453 0.20787 0.22394 0.24212 0.24927 0.25232 0.25655 0.26863 0.27709 0.28547 0.30915 0.32499 0.33517 0.34154 0.35171 0.37103 0.37794 0.40729 0.41912 0.42543 0.44174 0.44491 0.45815 0.48613 0.51552 0.53232 0.54549 0.55917 0.61814 0.66816 0.67315 0.75810 0.77410 0.81828 0.83285 0.87283 0.88779 0.92995 0.94610 0.98936 1.01375 1.04610 1.04987 1.05702 1.09174 1.09588 1.11116 1.12030 1.14639 1.19889 1.21630 1.27188 1.31824 1.36776 1.39575 1.64298 22.36905 22.48626 22.54329 22.60445 22.61773 22.64480 22.66973 22.72711 41.53991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74323 -9.98282 -9.91991 -9.91568 -9.90727 -9.90001 -9.89484 -9.89186 -9.88396 -0.93642 -0.75243 -0.70159 -0.66897 -0.65341 -0.58135 -0.55331 -0.50663 -0.47180 -0.42640 -0.41067 -0.39255 -0.38632 -0.38032 -0.37465 -0.36052 -0.34445 -0.33101 -0.32782 -0.31280 -0.30899 -0.29829 -0.28977 -0.28792 -0.23341 -0.19362 -0.08877 0.01723 0.07957 0.09253 0.09899 0.11055 0.12075 0.12304 0.13289 0.14221 0.15244 0.16038 0.16450 0.17447 0.17867 0.18177 0.18840 0.19062 0.19453 0.20787 0.22394 0.24212 0.24927 0.25232 0.25655 0.26863 0.27709 0.28547 0.30915 0.32499 0.33517 0.34154 0.35171 0.37103 0.37794 0.40729 0.41912 0.42543 0.44174 0.44491 0.45815 0.48613 0.51552 0.53232 0.54549 0.55917 0.61814 0.66816 0.67315 0.75810 0.77410 0.81828 0.83285 0.87283 0.88779 0.92995 0.94610 0.98936 1.01375 1.04610 1.04987 1.05702 1.09174 1.09588 1.11116 1.12030 1.14639 1.19889 1.21630 1.27188 1.31824 1.36776 1.39575 1.64298 22.36905 22.48626 22.54329 22.60445 22.61773 22.64480 22.66973 22.72711 41.53991 0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11906 0.01382 0.03463 0.02036 0.00515 0.01107 0.01318 0.00552 0.03648 -0.01272 -0.03409 -0.00593 0.00590 -0.01125 -0.01585 -0.02514 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85916 0.97704 0.86403 1.33239 0.97183 1.05865 0.45568 0.36132 0.22326 1.17433 0.81411 0.72670 0.58112 0.85671 0.85813 0.90623 0.05861 0.02811 0.13845 1.17433 0.81427 0.72608 0.62189 0.88413 0.85403 0.90554 0.15614 0.05128 0.17436 1.17427 0.81432 0.72558 0.70330 0.91246 0.86518 0.92058 0.22164 0.14740 0.22207 1.17454 0.81395 0.76752 0.49648 0.91816 0.68288 0.94560 -0.01023 0.18164 0.11109 1.17425 0.81437 0.72416 0.68913 0.92225 0.86951 0.91256 0.22827 0.13851 0.21735 1.17442 0.81405 0.75491 0.52639 0.90090 0.78898 0.92080 0.04170 0.27188 0.13670 1.17468 0.81397 0.79511 0.33453 0.92186 0.66883 0.85469 0.06685 0.16834 0.00998 1.17421 0.81427 0.72760 0.71702 0.90261 0.91391 0.91668 0.19659 0.20606 0.21281 0.51583 0.27956 0.51309 0.28722 0.51374 0.28415 0.51022 0.27303 0.51043 0.26160 0.50972 0.27630 0.50929 0.21921 0.51005 0.25976 0.51040 0.28408 0.51078 0.27224 0.51379 0.25621 0.50418 0.26200 0.50423 0.26222 0.50633 0.23974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.235910 -0.142498 -0.362049 -0.706793 -0.081635 -0.690364 -0.330745 0.191155 -0.781766 0.204615 0.199697 0.202113 0.216748 0.227976 0.213973 0.271505 0.230185 0.205519 0.216977 0.229998 0.233821 0.233544 0.253935 0.00000 -7.90081683e-01 -5.29157777e-02 1.12486949e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0082 -0.1345 2.8591 3.4965 -55.5425 -56.6733 -58.3891 -1.6037 7.9076 0.0094 1.3258 0.1950 -1.5208 -1.6037 7.9076 0.0094 13.2079 4.2238 1.4333 5.9193 -1.5550 18.3161 -4.6731 1.5024 -2.0822 0.0357 -1741.3319 -491.0141 -224.3454 -0.4445 24.7413 10.7636 10.5991 3.6969 4.5766 -374.1490 -358.9388 -116.3909 9.0037 -1.3439 2.6676 0 -387.9310635 6.204E-9 9.933E-6 0.9857223,0.1449725,-1.1306948,-1.1922855,5.879121,0.007006 C01 [X(C8H14O1)] -0.7900817 -0.0529158 1.1248695 @ -0.000009433 -0.000007313 0.000003477 0.000006559 -0.000029790 0.000002373 -0.000004273 0.000020813 -0.000004303 -0.000004744 0.000018904 -0.000003770 0.000003754 -0.000009305 -0.000012876 0.000003064 0.000005273 0.000012839 -0.000008319 0.000005920 -0.000000299 0.000020452 0.000023363 0.000011710 0.000000712 0.000033070 -0.000032357 -0.000000157 -0.000002548 -0.000000645 -0.000004671 -0.000001813 0.000005763 0.000002725 -0.000002817 0.000006672 -0.000000945 -0.000002245 0.000002951 -0.000000563 -0.000000376 0.000002827 -0.000002167 0.000004426 0.000006112 -0.000008782 -0.000009913 0.000002674 0.000004894 -0.000004840 -0.000000838 -0.000003837 -0.000002210 -0.000005232 0.000006267 -0.000006412 -0.000004602 -0.000002385 -0.000004463 -0.000000750 -0.000000993 -0.000005820 -0.000000491 0.000007655 -0.000008977 0.000001223 -0.000004814 -0.000012925 0.000007541 112.08500000000001 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000138412 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15089.inp" -scrdir="/scratch/" chk=000138412-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000025 0.032397 0.009709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.553475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.8647613863 118 272 118 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.406789 0.000000 5.158769 1.560382 0.000000 5.120964 1.554515 2.556976 0.000000 2.897729 1.510114 2.528330 2.506643 0.000000 5.316361 2.600697 1.543095 3.952890 3.117392 0.000000 2.422097 2.565767 3.629999 3.599515 1.364169 3.792336 0.000000 1.267832 3.934331 4.857350 4.820274 2.501399 4.898821 1.494089 0.000000 2.439282 5.129025 6.096379 6.058693 3.839651 5.928757 2.564581 1.525632 0.000000 4.911762 1.109451 2.177359 2.179576 2.146576 2.786745 2.682129 4.172012 5.103129 0.000000 5.018685 2.186192 1.109194 2.816144 2.745459 2.184953 3.994377 4.995792 6.374508 3.089332 0.000000 6.210028 2.174768 1.108452 2.696272 3.465195 2.181973 4.556642 5.868024 7.067026 2.534729 1.776386 0.000000 6.195469 2.198782 2.788768 1.105828 3.469991 4.199230 4.526538 5.836411 7.016876 2.520804 3.171836 2.464811 0.000000 5.058703 2.210998 3.529202 1.104405 2.767311 4.792559 3.552324 4.680779 5.786351 2.537037 3.829404 3.724779 1.791891 0.000000 5.043462 2.205242 2.820222 1.106362 2.777900 4.296032 4.020241 5.020481 6.397338 3.106479 2.626955 3.037682 1.788600 1.787767 0.000000 2.546342 2.234985 2.873547 2.852000 1.103286 3.563006 2.107690 2.672229 4.177037 3.122345 2.639715 3.845430 3.872825 3.184801 2.675406 0.000000 4.494632 2.879630 2.200621 4.336033 2.819503 1.105026 3.268240 4.131015 5.130620 3.150284 2.553009 3.109719 4.819506 5.054933 4.590532 3.161622 0.000000 5.797363 2.864898 2.197783 4.251577 3.522358 1.106609 3.934505 5.153110 5.970500 2.599500 3.110743 2.546789 4.377359 4.967880 4.831876 4.221019 1.785418 0.000000 6.149660 3.557034 2.196679 4.747927 4.110900 1.105252 4.841835 5.850905 6.889252 3.802039 2.528955 2.522122 4.861954 5.685099 4.959792 4.387325 1.787203 1.786640 0.000000 3.370469 2.831233 3.945798 3.918727 2.143477 3.947501 1.099061 2.224749 2.702820 2.488716 4.558832 4.731604 4.682506 3.782945 4.580606 3.097770 3.559074 3.774832 5.035464 0.000000 3.164651 5.281886 6.448456 6.048134 4.140141 6.419461 2.840509 2.175189 1.107056 5.117184 6.824086 7.326870 6.962962 5.596071 6.494610 4.614819 5.757145 6.344095 7.448503 2.710863 0.000000 3.166192 5.281323 6.087675 6.415095 4.136933 5.655776 2.837711 2.175168 1.106983 5.114638 6.475413 7.040510 7.288960 6.255213 6.847553 4.612147 4.833625 5.570219 6.571189 2.707678 1.778968 0.000000 2.566295 6.044203 6.951447 6.912448 4.658182 6.774065 3.495334 2.167392 1.100585 6.121168 7.107848 7.965168 7.918767 6.630375 7.131355 4.789520 5.893133 6.905347 7.676054 3.778694 1.801710 1.802024 0.000000 C8H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,4,9,3,5,7,2,8,1/CRV:5.3,6.3,8.3,9.1/rA:23O1CCCC3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s1s7;s8;s2;s3;s3;s4;s4;s4;s5;s6;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5247164 0.7341300 0.6571481 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16884 LenC2= 3251 LenP2D= 11389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.36D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -387.668972343339 -387.758642485550 -0.089670142211 -387.827584333164 -0.068941847614 -387.373032929746 0.454551403418 -387.891596245373 -0.518563315627 -387.927029476235 -0.035433230862 -387.930920014751 -0.003890538516 -387.930984218071 -0.000064203320 -387.930995846224 -0.000011628153 -387.931071569948 -0.000075723724 -387.931071139650 0.000000430298 -387.931071686769 -0.000000547119 -387.931071696797 -0.000000010028 -387.931071702758 -0.000000005961 -387.931071703612 -0.000000000854 -387.931071703622 -0.000000000010 -387.931071703619 0.000000000002 -387.931071704 17 3.858537557229e+02 -1.763956948376e+03 5.593073595636e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25699078. IVT= 62220 IEndB= 62220 NGot= 2818572288 MDV= 2793859338 LenX= 2793859338 LenY= 2793844973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25697891. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 1.92D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 5.19D+01 1.78D+00. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 1.07D-01 5.27D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 4.22D-05 8.25D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.62D-09 4.23D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 7.15D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.309 6.069 76.054 -3.060 -3.081 81.129 191.689 12.573 108.673 -0.723 -10.606 156.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT431.200S 2017-07-12T15:20:13.000+02:00 -18.74323 -9.98283 -9.91992 -9.91568 -9.90727 -9.90001 -9.89484 -9.89187 -9.88396 -0.93642 -0.75244 -0.70159 -0.66897 -0.65342 -0.58135 -0.55331 -0.50663 -0.47180 -0.42641 -0.41067 -0.39255 -0.38632 -0.38032 -0.37465 -0.36052 -0.34445 -0.33101 -0.32782 -0.31280 -0.30899 -0.29829 -0.28977 -0.28792 -0.23341 -0.19362 -0.08877 0.01723 0.07956 0.09253 0.09899 0.11055 0.12074 0.12304 0.13289 0.14221 0.15244 0.16038 0.16450 0.17447 0.17867 0.18177 0.18839 0.19061 0.19453 0.20787 0.22394 0.24212 0.24927 0.25231 0.25655 0.26863 0.27708 0.28546 0.30915 0.32496 0.33516 0.34154 0.35170 0.37103 0.37794 0.40726 0.41912 0.42543 0.44173 0.44491 0.45815 0.48612 0.51553 0.53232 0.54548 0.55917 0.61814 0.66817 0.67314 0.75810 0.77410 0.81827 0.83285 0.87282 0.88779 0.92994 0.94610 0.98936 1.01375 1.04610 1.04987 1.05702 1.09174 1.09588 1.11116 1.12030 1.14639 1.19887 1.21629 1.27188 1.31824 1.36775 1.39575 1.64298 22.36904 22.48626 22.54329 22.60444 22.61773 22.64480 22.66973 22.72711 41.53991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O C C C C C C C C H H H H H H H H H H H H H H -0.235886 -0.142605 -0.361948 -0.706769 -0.081648 -0.690376 -0.330697 0.191074 -0.781757 0.204622 0.199682 0.202089 0.216748 0.227983 0.213984 0.271528 0.230187 0.205514 0.216979 0.229989 0.233826 0.233547 0.253933 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.235886 0.062017 0.039823 -0.048055 0.189880 -0.037695 -0.100708 0.191074 -0.060451 0.00000 -7.78878920e-01 1.34993032e-01 -1.12595275e+00 1.22309431e+02 6.06938187e+00 7.60543568e+01 -3.05970992e+00 -3.08116618e+00 8.11285767e+01 -8.7453 -3.0716 -0.0004 0.0006 0.0007 3.6296 35.1467 67.3781 100.4603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0321 67.3638 100.4517 104.6034 123.8640 140.3983 207.5109 215.3455 227.7703 312.6377 341.7068 380.3451 436.6971 485.4205 577.9100 587.4396 769.2120 811.3320 863.4779 891.4496 909.8905 955.9739 973.3569 1003.1367 1016.3050 1026.4969 1031.1383 1090.5760 1140.3440 1159.5062 1196.3776 1239.0095 1275.3171 1281.6377 1294.7561 1326.0873 1349.9825 1367.3567 1382.4459 1390.2863 1442.8282 1455.7939 1463.7367 1472.9038 1475.3900 1477.7536 1483.7392 1583.5158 1655.6849 2968.5416 2975.7816 2977.2594 2977.8699 2978.7803 3024.3975 3060.0374 3069.5097 3070.3438 3074.4286 3079.7635 3082.8297 3105.8770 3124.2682 3.2479 3.1621 1.1198 1.7511 3.5077 2.8070 1.2129 1.4590 1.5055 2.6909 3.0443 2.7136 2.4561 2.6948 2.6308 3.9311 1.2642 2.0507 1.7731 2.9323 1.6603 1.4773 1.3192 1.1511 1.5267 1.9646 2.6920 2.6064 1.9104 1.8489 1.9588 1.5162 1.3867 1.2158 1.4143 1.4340 1.5611 1.2754 1.2008 1.2134 1.0862 1.0501 1.0676 1.0484 1.0415 1.0615 1.0570 7.5659 6.2436 1.0621 1.0358 1.0377 1.0376 1.0791 1.1012 1.0963 1.0928 1.0997 1.0964 1.0999 1.1000 1.0910 1.0994 0.0023 0.0085 0.0067 0.0113 0.0317 0.0326 0.0308 0.0399 0.0460 0.1550 0.2094 0.2313 0.2760 0.3741 0.5177 0.7993 0.4407 0.7953 0.7789 1.3729 0.8099 0.7954 0.7364 0.6825 0.9291 1.2197 1.6864 1.8264 1.4637 1.4646 1.6519 1.3714 1.3288 1.1766 1.3969 1.4858 1.6763 1.4050 1.3522 1.3818 1.3323 1.3112 1.3477 1.3401 1.3357 1.3658 1.3710 11.1777 10.0841 5.5145 5.4040 5.4194 5.4209 5.6412 5.9348 6.0483 6.0663 6.1082 6.1057 6.1464 6.1594 6.2010 6.3225 4.2886 0.6448 0.2451 0.4519 2.5177 0.2483 0.0250 0.1650 0.3937 1.2681 3.4602 1.0988 1.8760 3.4271 0.9129 15.2039 11.1710 0.7222 3.2275 0.1761 28.4711 20.0007 1.6850 49.8236 7.5201 4.2982 7.7999 4.2086 1.7743 23.2342 35.4751 43.6868 24.6869 2.9969 1.1973 1.3734 54.3713 80.6959 7.2104 15.7128 27.8616 18.6868 3.3601 9.0069 17.7818 2.8600 6.7182 168.9305 106.1612 18.8152 53.0652 11.2085 2.7031 36.6569 20.3123 15.1646 10.8036 16.7910 58.0398 52.0080 41.7638 16.7724 18.8203 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.21 0.04 0.01 0.05 -0.03 -0.06 -0.04 0.01 0.09 0.01 -0.11 0.00 0.09 -0.01 -0.10 -0.01 0.15 0.02 -0.02 -0.02 0.01 0.00 0.00 0.06 -0.26 -0.04 0.01 0.10 -0.02 -0.10 -0.13 0.00 -0.04 -0.05 -0.05 0.09 -0.03 -0.11 0.13 0.07 -0.15 0.11 -0.06 -0.12 -0.03 0.20 0.02 -0.12 0.00 0.22 -0.05 0.08 0.17 -0.15 -0.07 0.17 0.05 -0.15 -0.04 0.04 -0.43 0.11 0.13 -0.35 -0.25 0.04 -0.20 -0.02 -0.06 0.17 0.02 -0.02 -0.08 -0.04 0.05 0.00 -0.05 -0.12 -0.04 -0.01 -0.02 -0.11 -0.03 0.28 -0.03 0.12 -0.03 -0.06 -0.02 -0.05 0.05 0.00 -0.05 0.05 -0.01 -0.01 -0.09 -0.04 -0.09 -0.10 -0.07 0.06 0.17 -0.18 -0.14 0.03 0.02 -0.18 -0.09 -0.03 -0.10 -0.03 -0.01 -0.03 -0.10 -0.03 0.25 -0.19 0.30 0.48 0.06 0.13 0.29 0.03 0.06 -0.03 -0.08 -0.03 0.04 -0.05 0.09 -0.12 -0.03 -0.14 -0.07 0.20 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.04 0.00 0.06 -0.03 0.01 -0.03 0.01 -0.03 -0.02 -0.02 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